2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate

C11H9F11O4S — CID 140831611

IUPAC2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F11O4S/c1-2-6(23)26-3-4-27(24,25)5-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h2H,1,3-5H2
InChIKeyLFAVNWNHJTYMFU-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.23
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate

2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate (PubChem CID 140831611) has the molecular formula C11H9F11O4S and a molecular weight of 446.23 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
PubChem CID140831611
Molecular FormulaC11H9F11O4S
Molecular Weight446.23 g/mol
Exact Mass446.00
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F11O4S/c1-2-6(23)26-3-4-27(24,25)5-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h2H,1,3-5H2
InChIKeyLFAVNWNHJTYMFU-UHFFFAOYSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
CID 58855074
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl prop-2-enoate
CID 87091666
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amino]ethyl prop-2-enoate
CID 121454155
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate (CID 140831611) is 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate is C=CC(=O)OCCS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate?
The InChIKey is LFAVNWNHJTYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O4S/c1-2-6(23)26-3-4-27(24,25)5-7(12,13)8(14,15)9(16,17)10(18,19)11(20,21)22/h2H,1,3-5H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate?
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate has a molecular weight of 446.23 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate is sourced from PubChem (CID 140831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).